[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid

C17H17F3N2O4S — CID 174711745

IUPAC[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid
SMILESCOC(=O)Cc1ccccc1CCc1nc(CS(=O)O)ncc1C(F)(F)F
InChIInChI=1S/C17H17F3N2O4S/c1-26-16(23)8-12-5-3-2-4-11(12)6-7-14-13(17(18,19)20)9-21-15(22-14)10-27(24)25/h2-5,9H,6-8,10H2,1H3,(H,24,25)
InChIKeyCJGUSGAUMVKBGS-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.72
Rot. Bonds7

About [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid

[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid (PubChem CID 174711745) has the molecular formula C17H17F3N2O4S and a molecular weight of 402.39 g/mol. Its IUPAC name is [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid
PubChem CID174711745
Molecular FormulaC17H17F3N2O4S
Molecular Weight402.39 g/mol
Exact Mass402.09
IUPAC Name[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid
SMILESCOC(=O)Cc1ccccc1CCc1nc(CS(=O)O)ncc1C(F)(F)F
InChIInChI=1S/C17H17F3N2O4S/c1-26-16(23)8-12-5-3-2-4-11(12)6-7-14-13(17(18,19)20)9-21-15(22-14)10-27(24)25/h2-5,9H,6-8,10H2,1H3,(H,24,25)
InChIKeyCJGUSGAUMVKBGS-UHFFFAOYSA-N
XLogP2.72
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid
CID 174711734
CID 159459135
CID 159459135
3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid
CID 90007906
methyl 2-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097688
2-[2-[2-[2-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 167689424
methyl 2-[2-bromo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097925
tert-butyl 4-[(3Z,5Z)-7-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]hepta-1,3,5-trien-4-yl]piperidine-1-carboxylate
CID 90064242
1-[2-[2-[2-[(6-methyl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclopropane-1-carboxamide
CID 159950284
2-(2-methoxy-2-oxoethyl)phenolate
CID 19356399
2-[2-[2-[2-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperazin-1-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 161098678
methyl 2-(2-butylphenyl)acetate
CID 141125258
methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate
CID 161305680

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid?
The IUPAC name of [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid (CID 174711745) is [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid.
What is the SMILES notation for [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid?
The canonical SMILES for [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid is COC(=O)Cc1ccccc1CCc1nc(CS(=O)O)ncc1C(F)(F)F.
What is the InChIKey of [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid?
The InChIKey is CJGUSGAUMVKBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S/c1-26-16(23)8-12-5-3-2-4-11(12)6-7-14-13(17(18,19)20)9-21-15(22-14)10-27(24)25/h2-5,9H,6-8,10H2,1H3,(H,24,25).
What are the key properties of [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid?
[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid has a molecular weight of 402.39 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid is sourced from PubChem (CID 174711745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).